PUB - Publikationen an der Universität Bielefeld

The thermal density matrix renormalization group (DMRG) is investigated with emphasis on employability in molecular magnetism studies. To this end magnetic observables at finite temperature are evaluated for two one-dimensional quantum spin systems: a Heisenberg chain with nearest-neighbor antiferromagnetic interaction and a frustrated sawtooth (delta) chain. It is found that thermal DMRG indeed accurately approximates magnetic observables for the chain as well as for the sawtooth chain, but in the latter case only for sufficiently high temperatures. We speculate that the reason is due to the peculiar structure of the low-energy spectrum of the sawtooth chain induced by frustration.